[3,5-dihydroxy-2-[3-hydroxy-2-(icosanoylamino)henicosoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

C47H93NO11S — CID 138141042

About [3,5-dihydroxy-2-[3-hydroxy-2-(icosanoylamino)henicosoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

[3,5-dihydroxy-2-[3-hydroxy-2-(icosanoylamino)henicosoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 138141042) has the molecular formula C47H93NO11S and a molecular weight of 880.32 g/mol. Its IUPAC name is [3,5-dihydroxy-2-[3-hydroxy-2-(icosanoylamino)henicosoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-[3-hydroxy-2-(icosanoylamino)henicosoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 138141042
• Molecular Formula: C47H93NO11S
• Molecular Weight: 880.32 g/mol
• Exact Mass: 879.65
• IUPAC Name: [3,5-dihydroxy-2-[3-hydroxy-2-(icosanoylamino)henicosoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H93NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(51)48-40(39-57-47-45(53)46(59-60(54,55)56)44(52)42(38-49)58-47)41(50)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40-42,44-47,49-50,52-53H,3-39H2,1-2H3,(H,48,51)(H,54,55,56)
• InChIKey: DAIDVCPZVVHWFC-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.32
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-2-[3-hydroxy-2-(icosanoylamino)henicosoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of [3,5-dihydroxy-2-[3-hydroxy-2-(icosanoylamino)henicosoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CID 138141042) is [3,5-dihydroxy-2-[3-hydroxy-2-(icosanoylamino)henicosoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [3,5-dihydroxy-2-[3-hydroxy-2-(icosanoylamino)henicosoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The canonical SMILES for [3,5-dihydroxy-2-[3-hydroxy-2-(icosanoylamino)henicosoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3,5-dihydroxy-2-[3-hydroxy-2-(icosanoylamino)henicosoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The InChIKey is DAIDVCPZVVHWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H93NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(51)48-40(39-57-47-45(53)46(59-60(54,55)56)44(52)42(38-49)58-47)41(50)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40-42,44-47,49-50,52-53H,3-39H2,1-2H3,(H,48,51)(H,54,55,56).

What are the key properties of [3,5-dihydroxy-2-[3-hydroxy-2-(icosanoylamino)henicosoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

[3,5-dihydroxy-2-[3-hydroxy-2-(icosanoylamino)henicosoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 880.32 g/mol, XLogP of 10.17, 43 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dihydroxy-2-[3-hydroxy-2-(icosanoylamino)henicosoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138141042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).